4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane

C53H78N2 — CID 126712815

IUPAC4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane
SMILESC1=CCC(C2CC(C3CCCCC3)NC(C3CCCC4=C3C3CCCCC3C43C4=CC5=C(CC4C4CCCCC43)C3CCCCC3C3CCCCC53)N2)CC1
InChIInChI=1S/C53H78N2/c1-3-16-33(17-4-1)49-32-50(34-18-5-2-6-19-34)55-52(54-49)41-26-15-29-47-51(41)40-25-12-14-28-46(40)53(47)45-27-13-11-24-39(45)44-30-42-37-22-9-7-20-35(37)36-21-8-10-23-38(36)43(42)31-48(44)53/h1,3,31,33-41,44-46,49-50,52,54-55H,2,4-30,32H2
InChIKeyKOMLBMHDKOYDED-UHFFFAOYSA-N
MW743.22 g/mol
LogP13.16
Rot. Bonds3

About 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane

4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane (PubChem CID 126712815) has the molecular formula C53H78N2 and a molecular weight of 743.22 g/mol. Its IUPAC name is 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane.

Molecular Properties

Compound Name4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane
PubChem CID126712815
Molecular FormulaC53H78N2
Molecular Weight743.22 g/mol
Exact Mass742.62
IUPAC Name4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane
SMILESC1=CCC(C2CC(C3CCCCC3)NC(C3CCCC4=C3C3CCCCC3C43C4=CC5=C(CC4C4CCCCC43)C3CCCCC3C3CCCCC53)N2)CC1
InChIInChI=1S/C53H78N2/c1-3-16-33(17-4-1)49-32-50(34-18-5-2-6-19-34)55-52(54-49)41-26-15-29-47-51(41)40-25-12-14-28-46(40)53(47)45-27-13-11-24-39(45)44-30-42-37-22-9-7-20-35(37)36-21-8-10-23-38(36)43(42)31-48(44)53/h1,3,31,33-41,44-46,49-50,52,54-55H,2,4-30,32H2
InChIKeyKOMLBMHDKOYDED-UHFFFAOYSA-N
XLogP13.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.22
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane?
The IUPAC name of 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane (CID 126712815) is 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane.
What is the SMILES notation for 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane?
The canonical SMILES for 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane is C1=CCC(C2CC(C3CCCCC3)NC(C3CCCC4=C3C3CCCCC3C43C4=CC5=C(CC4C4CCCCC43)C3CCCCC3C3CCCCC53)N2)CC1.
What is the InChIKey of 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane?
The InChIKey is KOMLBMHDKOYDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N2/c1-3-16-33(17-4-1)49-32-50(34-18-5-2-6-19-34)55-52(54-49)41-26-15-29-47-51(41)40-25-12-14-28-46(40)53(47)45-27-13-11-24-39(45)44-30-42-37-22-9-7-20-35(37)36-21-8-10-23-38(36)43(42)31-48(44)53/h1,3,31,33-41,44-46,49-50,52,54-55H,2,4-30,32H2.
What are the key properties of 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane?
4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane has a molecular weight of 743.22 g/mol, XLogP of 13.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-3-en-1-yl-6-cyclohexyl-2-spiro[1,2,3,4,4b,5,6,7,8,8a-decahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),24-diene]-4-yl-1,3-diazinane is sourced from PubChem (CID 126712815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).